Exploring the optoelectronic and third-order nonlinear optical susceptibility of cross-shaped molecules: insights from molecule to material level

Shehzad, Rao Aqil; Muhammad, Shabbir; Iqbal, Javed; Al‐Sehemi, Abdullah G.; Yaseen, Muhammad; Aloui, Zouhaier; Khalid, Muhammad

doi:10.1007/s00894-020-04619-7

Cited by 37 publications

(12 citation statements)

References 42 publications

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“…Both of these are valuable parameters to determine the efficiency of OPVs. 26 , 27 The intermolecular charge-transfer properties are also explored using FMOs. The thermal stability of a molecule is estimated by the bandgap ( E g ) between both the FMO energy levels.…”

Section: Results and Discussionmentioning

confidence: 99%

Molecular Modeling of Pentacyclic Aromatic Bislactam-Based Small Donor Molecules by Altering Auxiliary End-Capped Acceptors to Elevate the Photovoltaic Attributes of Organic Solar Cells

et al. 2022

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Small-molecule (SM)-based organic solar cells (OSCs) have dominated the photovoltaic industry on account of their efficient optical and electronic properties. This quantum mechanical study addresses a DFT study of pentacyclic aromatic bislactam (PCL)-based small molecules for extremely proficient OSCs. Five novel small molecules ( PCLM1–PCLM5 ) retaining the A−π–A−π–D−π–A−π–A arrangement were fabricated from the reference PCLR . At the MPW1PW91/6-31G** level of theory, detailed profiling of these novel molecules was performed by accurately following DFT, along with the time-dependent density functional theory (TD-DFT) hypothetical simulations to analyze the UV–visible absorption (λ max ), light-harvesting efficiency (LHE), dipole moment (μ), fill factor (FF), open-circuit voltage ( V OC ), power conversion efficiency (PCE), frontier molecular orbitals (FMOs), binding energy ( E b ), density of states (DOS), electrostatic potential (ESP), and transition density matrix (TDM) plots. Alteration of peripheral acceptors in all of the molecular structures drastically modified their charge-transfer properties, such as a strong light-harvesting capability in the range of 0.9993–0.9998, reduced exciton E b (from 0.34 to 0.39 eV), a reduced bandgap ( E g ) in the range of 1.66–1.99 eV, an elevated λ max (775–959 nm) along with a higher μ in the solvent phase (1.934–7.865 D) when studied in comparison with PCLR , possessing an LHE of 0.9986, an E b of 0.40, an E g 2.27 eV, λ max at 662 nm, and a μ of 0.628 D. The FMO analysis revealed the uniform dispersal of charge density entirely along the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbitals in newly constructed moieties. Electron as well as hole mobility rates, V OC , FF, and PCE of all novel molecules (PCLM1–PCLM5) were higher as compared with those of PCLR , ultimately making them exceptional candidates for solar devices. Focusing on the outcomes, terminal acceptor modification was found to be a suitable method for the development of highly tuned OSCs in the future.

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Section: Results and Discussionmentioning

confidence: 99%

Molecular Modeling of Pentacyclic Aromatic Bislactam-Based Small Donor Molecules by Altering Auxiliary End-Capped Acceptors to Elevate the Photovoltaic Attributes of Organic Solar Cells

et al. 2022

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“…11 Organic molecules based on NLO materials such as dibenzoboroles, 12 benzimidazoles, and chalcogens have been forefront in designing such materials due to their increased value of NLO coefficient, structural and electrical properties. 13 Because of desirable characteristics like greater thermal stability, facile synthesis, inexpensive, strength, and good transparency, inorganic molecules i.e., phosphides and nitrides based NLO materials with considerable rst or second hyperpolarizabilities had gained considerable research interest. 14 Signicant variety of ordinary methodologies namely diradical character, 15 donoracceptor p bridge system, 16 excess electron model, 17 and octupolar molecules 18 have been introduced to acquire ultrarapid high response NLO materials with exceptional hyperpolarizability.…”

Section: Introductionmentioning

confidence: 99%

“…Organic molecules based on NLO materials such as dibenzoboroles, 12 benzimidazoles, and chalcogens have been forefront in designing such materials due to their increased value of NLO coefficient, structural and electrical properties. 13 Because of desirable characteristics like greater thermal stability, facile synthesis, inexpensive, strength, and good transparency, inorganic molecules i.e. , phosphides and nitrides based NLO materials with considerable first or second hyperpolarizabilities had gained considerable research interest.…”

Section: Introductionmentioning

confidence: 99%

Silver cluster doped graphyne (GY) with outstanding non-linear optical properties

et al. 2022

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“…Due to asymmetric moieties enriched with excess electrons, the first hyperpolarizability can be enhanced such as second-order electric susceptibility per unit volume thus playing a significant role in the second harmonic generation (SHG) process, leading to better NLO responses [6][7][8]. Many stratagems available that are quite useful in fabricating optoelectronic materials with high performances regarding both theoretical and experimental viewpoints such as establishing -conjugated bridge between donor and acceptor moieties (D--A) [9][10][11][12], by approaching bond length alteration (BLA) theory [13], employing multi-decker sandwiching clusters as fabricating units [14,15], and doping or adsorbing alkali metals, transition metals or super alkali on different nanoclusters, are some of the most effective approaches [16][17][18][19].…”

Section: Introductionmentioning

confidence: 99%

Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene

et al. 2022

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The present investigation highlights the 2-dimentional design of several interesting super alkali doped borophene derivatives for efficient nonlinear optical (NLO). Borophene (B 36 ) and super alkali units (Li 3 O) whose combining effects and resulting NLO responses have been evaluated by orienting super-alkali clusters at various sites such as a hub, rim, and bridged around the B 36 molecule. The charge analysis is characterized by frontier and natural bond orbital analysis, narrowed HOMO-LUMO band gap, better intramolecular charge transfers. Molecular electrostatic potential surfaces demonstrate enhanced optoelectronic features of these complexes that are viable owing to Li 3 O adsorption. Singly doped and doubly doped complexes have been considered and their NLO properties have been calculated. Band gap energy reduces about three times when doped with two Li 3 O. A considerably high figure of merit, first hyperpolarizability ( o ) values up to five digits 10611 a. u. for complex A proved that these systems can be utilized as promising candidates in various NLO applications.

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Exploring the optoelectronic and third-order nonlinear optical susceptibility of cross-shaped molecules: insights from molecule to material level

Cited by 37 publications

References 42 publications

Molecular Modeling of Pentacyclic Aromatic Bislactam-Based Small Donor Molecules by Altering Auxiliary End-Capped Acceptors to Elevate the Photovoltaic Attributes of Organic Solar Cells

Molecular Modeling of Pentacyclic Aromatic Bislactam-Based Small Donor Molecules by Altering Auxiliary End-Capped Acceptors to Elevate the Photovoltaic Attributes of Organic Solar Cells

Silver cluster doped graphyne (GY) with outstanding non-linear optical properties

Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene

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